Cyhalothrin_gamma_CONF25_gas

Title:	Cyhalothrin_gamma_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456181
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_gamma_CONF25_gas
Cl	-3.795264	0.304329	-0.485857
F	-3.225014	0.155209	-3.470126
F	-2.543186	-1.590052	-2.414499
F	-1.115322	-0.208502	-3.244443
O	2.205351	1.537341	1.375092
O	1.653447	1.984607	-0.738704
O	0.912850	-3.317006	0.573568
N	5.032310	2.517801	-0.281902
C	-0.872020	3.368608	0.446400
C	-1.255120	1.916705	0.373447
C	0.060597	2.337604	1.028879
C	-0.536501	4.136874	-0.807829
C	-1.617831	4.199206	1.465051
C	-1.276437	1.183482	-0.895547
C	1.352716	1.961465	0.421390
C	-2.302665	0.468156	-1.339499
C	3.385293	0.888243	0.927070
C	-2.292547	-0.295334	-2.629487
C	3.078500	-0.385048	0.165879
C	4.274523	1.810304	0.212122
C	2.137544	-1.243066	0.728495
C	3.710542	-0.716323	-1.018803
C	1.822010	-2.432097	0.088486
C	3.401071	-1.921664	-1.636862
C	2.461081	-2.778469	-1.098523
C	0.051875	-2.898789	1.556128
C	0.302798	-3.253233	2.871806
C	-1.067336	-2.150573	1.220123
C	-0.580707	-2.851711	3.863769
C	-1.941343	-1.752594	2.220016
C	-1.698589	-2.096357	3.542881
H	-2.004423	1.598871	1.088951
H	0.056101	2.259720	2.109517
H	-0.021695	3.553475	-1.564072
H	-1.457043	4.521123	-1.249270
H	0.097001	4.991446	-0.566889
H	-2.551466	4.573502	1.043116
H	-1.864591	3.628850	2.361379
H	-1.020591	5.059117	1.772072
H	-0.395159	1.217093	-1.522280
H	3.902565	0.628543	1.855158
H	1.649518	-0.981374	1.658771
H	4.426856	-0.044952	-1.472333
H	3.889192	-2.185396	-2.565385
H	2.209686	-3.709387	-1.588955
H	1.177609	-3.843437	3.111917
H	-1.260619	-1.898344	0.185475
H	-0.391050	-3.130752	4.891764
H	-2.819770	-1.178813	1.956690
H	-2.385159	-1.787223	4.319516

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.727251
F2	C18	1.333851
F3	C18	1.336164
F4	C18	1.331003
O5	C15	1.347744
O5	C17	1.419266
O6	C15	1.198663
O7	C26	1.371717
O7	C23	1.358286
N8	C20	1.148413
C9	C13	1.511217
C9	C10	1.503366
C9	C12	1.508607
C9	C11	1.507324
C10	C14	1.465748
C10	H32	1.083706
C10	C11	1.529006
C11	C15	1.476514
C11	H33	1.083450
C12	H34	1.085027
C12	H35	1.090832
C12	H36	1.090720
C13	H38	1.090688
C13	H39	1.091057
C13	H37	1.090780
C14	C16	1.327377
C14	H40	1.081931
C16	C18	1.499029
C17	C19	1.514861
C17	H41	1.093783
C17	C20	1.466996
C19	C22	1.383001
C19	C21	1.392167
C21	H42	1.082620
C21	C23	1.386711
C22	C24	1.389466
C22	H43	1.081450
C23	C25	1.391896
C24	H44	1.081652
C24	C25	1.381125
C25	H45	1.081819
C26	C27	1.385497
C26	C28	1.387573
C27	H46	1.082261
C27	C29	1.387729
C28	H47	1.082347
C28	C30	1.386384
C29	C31	1.386791
C29	H48	1.081946
C30	H49	1.081757
C30	C31	1.388191
C31	H50	1.081714

Total SCF energy

	Value	Units
Total Energy	-1928.16088701	Eh
Nuclear Repulsion	3387.82076310	Eh
Electronic Energy	-5315.98165011	Eh
One Electron Energy	-9382.51983304	Eh
Two Electron Energy	4066.53818294	Eh
Potential Energy	-3849.84220100	Eh
Kinetic Energy	1921.68131399	Eh
Virial Ratio	2.00337182
Dispersion correction	-0.030011078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.42380	-13.22927	-0.80546
y	13.53946	-13.49986	0.03960
z	24.54548	-22.75797	1.78751
μ [Debye]			4.98447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16088701	Eh
Final Single Point Energy	-1928.19089809
Nuclear Repulsion	3387.8207631	Eh
Dispersion correction	-0.030011078	Eh

Report data

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